ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate

C19H15Cl2NO2S — CID 141288217

IUPACethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H15Cl2NO2S/c1-2-24-19(23)16-15(11-3-7-13(20)8-4-11)17(25-18(16)22)12-5-9-14(21)10-6-12/h3-10H,2,22H2,1H3
InChIKeyJENKUTXOSULLMG-UHFFFAOYSA-N
MW392.31 g/mol
LogP6.15
Rot. Bonds4

About ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate

ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate (PubChem CID 141288217) has the molecular formula C19H15Cl2NO2S and a molecular weight of 392.31 g/mol. Its IUPAC name is ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate
PubChem CID141288217
Molecular FormulaC19H15Cl2NO2S
Molecular Weight392.31 g/mol
Exact Mass391.02
IUPAC Nameethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H15Cl2NO2S/c1-2-24-19(23)16-15(11-3-7-13(20)8-4-11)17(25-18(16)22)12-5-9-14(21)10-6-12/h3-10H,2,22H2,1H3
InChIKeyJENKUTXOSULLMG-UHFFFAOYSA-N
XLogP6.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.31
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-4-(4-chlorophenyl)-5-ethylthiophene-3-carboxylate
CID 39079161
ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 167938602
ethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate
CID 139906318
ethyl 5-amino-2-(4-chlorophenyl)thieno[2,3-b]thiophene-4-carboxylate
CID 44514941
ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
CID 5180789
ethyl 2-amino-4-(4-chloro-3-methylphenyl)-5-methylthiophene-3-carboxylate
CID 39079141
ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate
CID 3562935
ethyl 2,5-dichloro-4-(4-ethoxycarbonylphenyl)thiophene-3-carboxylate
CID 102280305
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
ethane;ethyl 2-amino-4-phenyl-5-(1-propan-2-ylpyrazol-3-yl)thiophene-3-carboxylate
CID 164601237
ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate
CID 10499269
ethyl 2-amino-4-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophene-3-carboxylate
CID 2308588

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate (CID 141288217) is ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(N)sc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate?
The InChIKey is JENKUTXOSULLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO2S/c1-2-24-19(23)16-15(11-3-7-13(20)8-4-11)17(25-18(16)22)12-5-9-14(21)10-6-12/h3-10H,2,22H2,1H3.
What are the key properties of ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate?
ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate has a molecular weight of 392.31 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 141288217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).